DOI: 10.1073/pnas.95.11.5872. A statistical mechanical model for β-hairpin kinetics

A statistical mechanical model for β-hairpin kinetics

10.1073/pnas.95.11.5872

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

Understanding the mechanism of protein secondary structure formation is an essential part of the protein-folding puzzle. Here, we describe a simple statistical mechanical model for the formation of a β-hairpin, the minimal structural element of the antiparallel β-pleated sheet. The model accurately describes the thermodynamic and kinetic behavior of a 16-residue, β-hairpin-forming peptide, successfully explaining its two-state behavior and apparent negative activation energy for folding. The model classifies structures according to their backbone conformation, defined by 15 pairs of dihedral angles, and is further simplified by considering only the 120 structures with contiguous stretches of native pairs of backbone dihedral angles. This single sequence approximation is tested by comparison with a more complete model that includes the 2 15 possible conformations and 15 × 2 15 possible kinetic transitions. Finally, we use the model to predict the equilibrium unfolding curves and kinetics for several variants of the β-hairpin peptide.

Bibliography

MuÃ±oz, V., Henry, E. R., Hofrichter, J., & Eaton, W. A. (1998). A statistical mechanical model for Î²-hairpin kinetics. Proceedings of the National Academy of Sciences, 95(11), 5872â5879.

Authors 4

Victor Muñoz (first)
Eric R. Henry (additional)
James Hofrichter (additional)
William A. Eaton (additional)

References 45 Referenced 298

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:40 a.m.)
Deposited	3 years, 4 months ago (April 13, 2022, 3:55 p.m.)
Indexed	3 days, 18 hours ago (Aug. 30, 2025, 12:46 p.m.)
Issued	27 years, 3 months ago (May 26, 1998)
Published	27 years, 3 months ago (May 26, 1998)
Published Online	27 years, 3 months ago (May 26, 1998)
Published Print	27 years, 3 months ago (May 26, 1998)

Funders 0

None

BibTeX

@article{Mu_oz_1998, title={A statistical mechanical model for β-hairpin kinetics}, volume={95}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.95.11.5872}, DOI={10.1073/pnas.95.11.5872}, number={11}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Muñoz, Victor and Henry, Eric R. and Hofrichter, James and Eaton, William A.}, year={1998}, month=may, pages={5872–5879} }

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